CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107046 (7485)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey ZTBVKSMKECWZOH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.25

PSA 50.19

MR 89.2698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.37561

PM7_Total_Energy_ev -3421.83631

PM7_Electronic_Energy_ev -23648.96004

PM7_Dipole_Debye 1.77021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 363.43

PM7_COSMO_Volue_cubic_ang 392.08

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 9.283

PM7_Global_Hardness_ev 4.6415

PM7_Global_Softness_ev 0.21544759237315522

PM7_Chemical_Potential_ev -4.7955

PM7_Electronigativity_ev 4.7955

PM7_Back_Donation_Energy_ev -1.160375

PM7_Electrophilicity_ev 2.4773047775503607

OPENEYE_Name 7-[4-(4-pyridylmethyl)phenyl]heptanoic acid

SMILES c1cc(ccc1Cc2ccncc2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccncc1

InChI 1/C19H23NO2/c21-19(22)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-20-14-12-18/h7-14H,1-6,15H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H23NO2/c21-19(22)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-20-14-12-18/h7-14H,1-6,15H2,(H,21,22)

AuxInfo 1/1/N:18,19,16,17,14,15,3,4,1,2,5,6,7,8,13,10,9,11,12,20,21,22/E:(7,8)(9,10)(11,12)(13,14)(21,22)/F:18,19,16,17,14,15,3,4,1,2,5,6,7,8,13,10,9,11,12,20,22,21/E:(7,8)(9,10)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;;s9s11;s10;s12;s14;s15;s16;s17s18;s7d8;d12;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-2,0;0,-4.0104,0;;0,-11.0104,0;0,-1,0;0,-5.0104,0;0,-10.0104,0;0,-6.0104,0;0,-9.0104,0;0,-7.0104,0;0,-8.0104,0;0,2.0104,0;-.866,-11.5104,0;.866,-11.5104,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-5.0104,0;-.5,-5.0104,0;-.5,-10.0104,0;.5,-10.0104,0;.5,-6.0104,0;-.5,-6.0104,0;-.5,-9.0104,0;.5,-9.0104,0;.5,-7.0104,0;-.5,-7.0104,0;-.5,-8.0104,0;.5,-8.0104,0;.866,-12.0104,0;

Duplicates CHEMBL107046

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107046.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	ZTBVKSMKECWZOH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.25
PSA	50.19
MR	89.2698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.37561
PM7_Total_Energy_ev	-3421.83631
PM7_Electronic_Energy_ev	-23648.96004
PM7_Dipole_Debye	1.77021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	363.43
PM7_COSMO_Volue_cubic_ang	392.08
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	9.283
PM7_Global_Hardness_ev	4.6415
PM7_Global_Softness_ev	0.21544759237315522
PM7_Chemical_Potential_ev	-4.7955
PM7_Electronigativity_ev	4.7955
PM7_Back_Donation_Energy_ev	-1.160375
PM7_Electrophilicity_ev	2.4773047775503607
OPENEYE_Name	7-[4-(4-pyridylmethyl)phenyl]heptanoic acid
SMILES	c1cc(ccc1Cc2ccncc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccncc1
InChI	1/C19H23NO2/c21-19(22)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-20-14-12-18/h7-14H,1-6,15H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H23NO2/c21-19(22)6-4-2-1-3-5-16-7-9-17(10-8-16)15-18-11-13-20-14-12-18/h7-14H,1-6,15H2,(H,21,22)
AuxInfo	1/1/N:18,19,16,17,14,15,3,4,1,2,5,6,7,8,13,10,9,11,12,20,21,22/E:(7,8)(9,10)(11,12)(13,14)(21,22)/F:18,19,16,17,14,15,3,4,1,2,5,6,7,8,13,10,9,11,12,20,22,21/E:(7,8)(9,10)(11,12)(13,14)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;;s9s11;s10;s12;s14;s15;s16;s17s18;s7d8;d12;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:.8675,-2.4975,0;-.8675,-2.4975,0;.8675,-3.5027,0;-.8675,-3.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-2,0;0,-4.0104,0;;0,-11.0104,0;0,-1,0;0,-5.0104,0;0,-10.0104,0;0,-6.0104,0;0,-9.0104,0;0,-7.0104,0;0,-8.0104,0;0,2.0104,0;-.866,-11.5104,0;.866,-11.5104,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;1.3012,-3.7514,0;-1.3012,-3.7514,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-5.0104,0;-.5,-5.0104,0;-.5,-10.0104,0;.5,-10.0104,0;.5,-6.0104,0;-.5,-6.0104,0;-.5,-9.0104,0;.5,-9.0104,0;.5,-7.0104,0;-.5,-7.0104,0;-.5,-8.0104,0;.5,-8.0104,0;.866,-12.0104,0;
Duplicates	CHEMBL107046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107046.sdf